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BioLiP Library

PDB CCD ID: DM8
Number of entries in BioLiP: 0
Chemical formula: C27 H28 Br N O10
InChI: InChI=1S/C27H28BrNO10/c1-9-21(31)20(29)19(28)26(38-9)39-14-8-27(36,10(2)30)7-12-16(14)25(35)18-17(23(12)33)22(32)11-5-4-6-13(37-3)15(11)24(18)34/h4-6,9,14,19-21,26,31,33,35-36H,7-8,29H2,1-3H3/t9-,14-,19+,20-,21-,26-,27-/m0/s1
InChIKey: RNTSDANIDLGPLQ-VQBVCDDFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5O[CH](C)[CH](O)[CH](N)[CH]5Br)c4c(O)c3C(=O)c12)C(C)=O
ACDLabs 10.04O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC5OC4OC(C(O)C(N)C4Br)C
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)Br)N)O
CACTVS 3.341COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](N)[C@H]5Br)c4c(O)c3C(=O)c12)C(C)=O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)Br)N)O
Name:2'-BROMO-4'-EPIDAUNORUBICIN;
WP401;
DAUNOMYCIN DERIVATIVE;
DAUNORUBICIN DERIVATIVE
ZINC: ZINC000058661191
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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